methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C47H52N4O6 — CID 5224955

About methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 5224955) has the molecular formula C47H52N4O6 and a molecular weight of 768.95 g/mol. Its IUPAC name is methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 5224955
• Molecular Formula: C47H52N4O6
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.39
• IUPAC Name: methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(Cc5ccccc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C47H52N4O6/c1-55-45(53)43(28-34-9-4-2-5-10-34)49-47(54)48-30-37-13-8-14-41(27-37)38-19-21-40(22-20-38)46-56-42(29-44(57-46)39-17-15-36(33-52)16-18-39)32-51-25-23-50(24-26-51)31-35-11-6-3-7-12-35/h2-22,27,42-44,46,52H,23-26,28-33H2,1H3,(H2,48,49,54)
• InChIKey: WZQPOCDQDHXSCV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 5224955) is methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(Cc5ccccc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The InChIKey is WZQPOCDQDHXSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O6/c1-55-45(53)43(28-34-9-4-2-5-10-34)49-47(54)48-30-37-13-8-14-41(27-37)38-19-21-40(22-20-38)46-56-42(29-44(57-46)39-17-15-36(33-52)16-18-39)32-51-25-23-50(24-26-51)31-35-11-6-3-7-12-35/h2-22,27,42-44,46,52H,23-26,28-33H2,1H3,(H2,48,49,54).

What are the key properties of methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 768.95 g/mol, XLogP of 6.79, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 5224955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).